data_0C7 # _chem_comp.id 0C7 _chem_comp.name "N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 Cl N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-02 _chem_comp.pdbx_modified_date 2012-01-20 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 364.792 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0C7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3UOL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 0C7 CL2 CL2 CL 0 0 N N N -24.341 -17.209 8.934 6.602 0.900 -0.811 CL2 0C7 1 0C7 C02 C02 C 0 1 Y N N -24.949 -18.746 8.443 5.666 -0.396 -0.134 C02 0C7 2 0C7 C03 C03 C 0 1 Y N N -26.304 -18.980 8.339 6.203 -1.667 -0.050 C03 0C7 3 0C7 C04 C04 C 0 1 Y N N -26.738 -20.240 7.954 5.457 -2.699 0.489 C04 0C7 4 0C7 C05 C05 C 0 1 Y N N -25.819 -21.246 7.675 4.174 -2.464 0.946 C05 0C7 5 0C7 C06 C06 C 0 1 Y N N -24.463 -21.005 7.791 3.631 -1.196 0.866 C06 0C7 6 0C7 C07 C07 C 0 1 Y N N -24.033 -19.750 8.177 4.378 -0.155 0.330 C07 0C7 7 0C7 N08 N08 N 0 1 N N N -22.637 -19.428 8.285 3.832 1.129 0.247 N08 0C7 8 0C7 C09 C09 C 0 1 Y N N -21.885 -19.898 9.398 2.459 1.294 0.149 C09 0C7 9 0C7 C10 C10 C 0 1 Y N N -20.673 -19.290 9.738 1.895 2.571 0.169 C10 0C7 10 0C7 C11 C11 C 0 1 Y N N -19.979 -19.781 10.844 0.522 2.688 0.069 C11 0C7 11 0C7 N12 N12 N 0 1 Y N N -20.526 -20.806 11.523 -0.214 1.592 -0.043 N12 0C7 12 0C7 C13 C13 C 0 1 Y N N -21.677 -21.370 11.153 0.348 0.392 -0.060 C13 0C7 13 0C7 N14 N14 N 0 1 N N N -22.155 -22.439 11.952 -0.457 -0.729 -0.179 N14 0C7 14 0C7 C15 C15 C 0 1 Y N N -23.291 -23.265 11.679 -1.847 -0.597 -0.144 C15 0C7 15 0C7 C16 C16 C 0 1 Y N N -23.406 -24.423 12.446 -2.637 -1.352 -1.004 C16 0C7 16 0C7 C17 C17 C 0 1 Y N N -24.458 -25.295 12.261 -4.008 -1.225 -0.972 C17 0C7 17 0C7 C18 C18 C 0 1 Y N N -25.413 -24.996 11.308 -4.604 -0.337 -0.075 C18 0C7 18 0C7 C19 C19 C 0 1 Y N N -26.545 -25.954 11.136 -6.076 -0.198 -0.038 C19 0C7 19 0C7 N20 N20 N 0 1 Y N N -26.463 -27.178 10.560 -6.789 0.624 0.772 N20 0C7 20 0C7 N21 N21 N 0 1 Y N N -27.702 -27.746 10.602 -8.135 0.398 0.435 N21 0C7 21 0C7 N22 N22 N 0 1 Y N N -28.544 -26.874 11.199 -8.143 -0.490 -0.498 N22 0C7 22 0C7 N23 N23 N 0 1 Y N N -27.825 -25.759 11.538 -6.943 -0.844 -0.789 N23 0C7 23 0C7 C24 C24 C 0 1 Y N N -25.317 -23.834 10.543 -3.809 0.420 0.787 C24 0C7 24 0C7 C25 C25 C 0 1 Y N N -24.248 -22.958 10.729 -2.438 0.284 0.754 C25 0C7 25 0C7 N26 N26 N 0 1 Y N N -22.371 -20.933 10.110 1.660 0.238 0.029 N26 0C7 26 0C7 H1 H1 H 0 1 N N N -27.015 -18.196 8.554 7.205 -1.854 -0.406 H1 0C7 27 0C7 H2 H2 H 0 1 N N N -27.796 -20.441 7.870 5.879 -3.691 0.554 H2 0C7 28 0C7 H3 H3 H 0 1 N N N -26.167 -22.221 7.366 3.593 -3.273 1.363 H3 0C7 29 0C7 H4 H4 H 0 1 N N N -23.749 -21.788 7.583 2.628 -1.014 1.223 H4 0C7 30 0C7 H5 H5 H 0 1 N N N -22.195 -18.875 7.579 4.414 1.905 0.259 H5 0C7 31 0C7 H6 H6 H 0 1 N N N -20.285 -18.464 9.161 2.519 3.449 0.262 H6 0C7 32 0C7 H7 H7 H 0 1 N N N -19.034 -19.353 11.145 0.055 3.661 0.081 H7 0C7 33 0C7 H8 H8 H 0 1 N N N -21.647 -22.636 12.791 -0.056 -1.605 -0.286 H8 0C7 34 0C7 H9 H9 H 0 1 N N N -22.660 -24.641 13.196 -2.175 -2.039 -1.698 H9 0C7 35 0C7 H10 H10 H 0 1 N N N -24.534 -26.196 12.851 -4.621 -1.811 -1.640 H10 0C7 36 0C7 H11 H11 H 0 1 N N N -25.639 -27.592 10.173 -6.444 1.237 1.441 H11 0C7 37 0C7 H12 H12 H 0 1 N N N -26.073 -23.612 9.804 -4.267 1.104 1.485 H12 0C7 38 0C7 H13 H13 H 0 1 N N N -24.169 -22.055 10.141 -1.822 0.869 1.421 H13 0C7 39 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 0C7 C05 C06 DOUB Y N 1 0C7 C05 C04 SING Y N 2 0C7 C06 C07 SING Y N 3 0C7 C04 C03 DOUB Y N 4 0C7 C07 N08 SING N N 5 0C7 C07 C02 DOUB Y N 6 0C7 N08 C09 SING N N 7 0C7 C03 C02 SING Y N 8 0C7 C02 CL2 SING N N 9 0C7 C09 C10 DOUB Y N 10 0C7 C09 N26 SING Y N 11 0C7 C10 C11 SING Y N 12 0C7 N26 C13 DOUB Y N 13 0C7 C24 C25 DOUB Y N 14 0C7 C24 C18 SING Y N 15 0C7 N20 N21 SING Y N 16 0C7 N20 C19 SING Y N 17 0C7 N21 N22 DOUB Y N 18 0C7 C25 C15 SING Y N 19 0C7 C11 N12 DOUB Y N 20 0C7 C19 C18 SING N N 21 0C7 C19 N23 DOUB Y N 22 0C7 C13 N12 SING Y N 23 0C7 C13 N14 SING N N 24 0C7 N22 N23 SING Y N 25 0C7 C18 C17 DOUB Y N 26 0C7 C15 N14 SING N N 27 0C7 C15 C16 DOUB Y N 28 0C7 C17 C16 SING Y N 29 0C7 C03 H1 SING N N 30 0C7 C04 H2 SING N N 31 0C7 C05 H3 SING N N 32 0C7 C06 H4 SING N N 33 0C7 N08 H5 SING N N 34 0C7 C10 H6 SING N N 35 0C7 C11 H7 SING N N 36 0C7 N14 H8 SING N N 37 0C7 C16 H9 SING N N 38 0C7 C17 H10 SING N N 39 0C7 N20 H11 SING N N 40 0C7 C24 H12 SING N N 41 0C7 C25 H13 SING N N 42 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 0C7 SMILES ACDLabs 12.01 "Clc1ccccc1Nc2nc(ncc2)Nc4ccc(c3nnnn3)cc4" 0C7 InChI InChI 1.03 "InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)" 0C7 InChIKey InChI 1.03 GADYBZMYJCZJLX-UHFFFAOYSA-N 0C7 SMILES_CANONICAL CACTVS 3.370 "Clc1ccccc1Nc2ccnc(Nc3ccc(cc3)c4[nH]nnn4)n2" 0C7 SMILES CACTVS 3.370 "Clc1ccccc1Nc2ccnc(Nc3ccc(cc3)c4[nH]nnn4)n2" 0C7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)c4[nH]nnn4)Cl" 0C7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)c4[nH]nnn4)Cl" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 0C7 "SYSTEMATIC NAME" ACDLabs 12.01 "N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine" 0C7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N4-(2-chlorophenyl)-N2-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0C7 "Create component" 2011-12-02 RCSB #